but-2-enamide;propyl methanesulfonate

C8H17NO4S — CID 174915133

IUPACbut-2-enamide;propyl methanesulfonate
SMILESCC=CC(N)=O.CCCOS(C)(=O)=O
InChIInChI=1S/C4H7NO.C4H10O3S/c1-2-3-4(5)6;1-3-4-7-8(2,5)6/h2-3H,1H3,(H2,5,6);3-4H2,1-2H3
InChIKeyYRIIOMBZEGJVOX-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.42
Rot. Bonds4

About but-2-enamide;propyl methanesulfonate

but-2-enamide;propyl methanesulfonate (PubChem CID 174915133) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is but-2-enamide;propyl methanesulfonate.

Molecular Properties

Compound Namebut-2-enamide;propyl methanesulfonate
PubChem CID174915133
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Namebut-2-enamide;propyl methanesulfonate
SMILESCC=CC(N)=O.CCCOS(C)(=O)=O
InChIInChI=1S/C4H7NO.C4H10O3S/c1-2-3-4(5)6;1-3-4-7-8(2,5)6/h2-3H,1H3,(H2,5,6);3-4H2,1-2H3
InChIKeyYRIIOMBZEGJVOX-UHFFFAOYSA-N
XLogP0.42
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze but-2-enamide;propyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of but-2-enamide;propyl methanesulfonate?
The IUPAC name of but-2-enamide;propyl methanesulfonate (CID 174915133) is but-2-enamide;propyl methanesulfonate.
What is the SMILES notation for but-2-enamide;propyl methanesulfonate?
The canonical SMILES for but-2-enamide;propyl methanesulfonate is CC=CC(N)=O.CCCOS(C)(=O)=O.
What is the InChIKey of but-2-enamide;propyl methanesulfonate?
The InChIKey is YRIIOMBZEGJVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C4H10O3S/c1-2-3-4(5)6;1-3-4-7-8(2,5)6/h2-3H,1H3,(H2,5,6);3-4H2,1-2H3.
What are the key properties of but-2-enamide;propyl methanesulfonate?
but-2-enamide;propyl methanesulfonate has a molecular weight of 223.29 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enamide;propyl methanesulfonate is sourced from PubChem (CID 174915133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).